Information card for entry 4132945

Structure parameters

• Formula: C88 H64 Br4 Cl4 O10 Rh2
• Calculated formula: C88 H60 Br4 Cl4 O8 Rh2
• SMILES: [Rh]1234[Rh]([O]=C([C@@]5(c6c(cc(cc6)Br)Cl)CC5(c5ccccc5)c5ccccc5)O1)(OC([C@@]1(c5c(cc(cc5)Br)Cl)CC1(c1ccccc1)c1ccccc1)=[O]2)([O]=C([C@@]1(c2c(cc(cc2)Br)Cl)CC1(c1ccccc1)c1ccccc1)O3)OC([C@@]1(c2c(cc(cc2)Br)Cl)CC1(c1ccccc1)c1ccccc1)=[O]4
• Title of publication: Catalyst-Controlled Selective Functionalization of Unactivated C-H Bonds in the Presence of Electronically Activated C-H Bonds.
• Authors of publication: Liu, Wenbin; Ren, Zhi; Bosse, Aaron T.; Liao, Kuangbiao; Goldstein, Elizabeth L.; Bacsa, John; Musaev, Djamaladdin G.; Stoltz, Brian M.; Davies, Huw M. L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 38
• Pages of publication: 12247 - 12255
• a: 20.4695 ± 0.0006 Å
• b: 20.4695 ± 0.0006 Å
• c: 19.2209 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8053.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 90
• Hermann-Mauguin space group symbol: P 4 21 2
• Hall space group symbol: P 4ab 2ab
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No